PC-Compounds ::= { { id { id cid 53377441 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 16, 26, 29, 27, 30, 23, 10, 12, 16, 18, 21, 21, 23, 42, 10, 11, 31, 32, 33, 34, 12, 13, 14, 15, 35, 17, 36, 17, 18, 19, 37, 20, 38, 39, 40, 41, 23, 24, 25, 27, 43, 26, 44, 28, 28, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 61105, 10, -4 }, { 108803, 10, -4 }, { 55714, 10, -4 }, { 24067, 10, -4 }, { 46215, 10, -4 }, { 112375, 10, -4 }, { 75887, 10, -4 }, { 62038, 10, -4 }, { 112375, 10, -4 }, { 118211, 10, -4 }, { 102913, 10, -4 }, { 102913, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 85592, 10, -4 }, { 115481, 10, -4 }, { 85592, 10, -4 }, { 76932, 10, -4 }, { 125267, 10, -4 }, { 67796, 10, -4 }, { 66105, 10, -4 }, { 48025, 10, -4 }, { 52092, 10, -4 }, { 3808, 10, -3 }, { 53903, 10, -4 }, { 49836, 10, -4 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 51646, 10, -4 }, { 2, 10, 0 }, { 117749, 10, -4 }, { 109865, 10, -4 }, { 12282, 10, -3 }, { 12282, 10, -3 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 80223, 10, -4 }, { 123988, 10, -4 }, { 131333, 10, -4 }, { 126545, 10, -4 }, { 66507, 10, -4 }, { 65682, 10, -4 }, { 34436, 10, -4 }, { 60069, 10, -4 }, { 37369, 10, -4 }, { 5731, 10, -3 }, { 49124, 10, -4 }, { 45982, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { -12034, 10, -4 }, { -50394, 10, -4 }, { 41258, 10, -4 }, { 27168, 10, -4 }, { -1283, 10, -4 }, { -33445, 10, -4 }, { -5453, 10, -4 }, { 5762, 10, -4 }, { -17351, 10, -4 }, { -25398, 10, -4 }, { -20398, 10, -4 }, { -30398, 10, -4 }, { -15398, 10, -4 }, { -35398, 10, -4 }, { -20398, 10, -4 }, { -42951, 10, -4 }, { -30398, 10, -4 }, { -15398, 10, -4 }, { -45013, 10, -4 }, { -19466, 10, -4 }, { -3374, 10, -4 }, { 15942, 10, -4 }, { 6807, 10, -4 }, { 16988, 10, -4 }, { 24033, 10, -4 }, { 33168, 10, -4 }, { 26123, 10, -4 }, { 34213, 10, -4 }, { 50394, 10, -4 }, { 36304, 10, -4 }, { -14258, 10, -4 }, { -11682, 10, -4 }, { -29545, 10, -4 }, { -21251, 10, -4 }, { -9198, 10, -4 }, { -41598, 10, -4 }, { -33498, 10, -4 }, { -5108, 10, -3 }, { -46291, 10, -4 }, { -38946, 10, -4 }, { -2553, 10, -3 }, { 10778, 10, -4 }, { 11972, 10, -4 }, { 23384, 10, -4 }, { 39877, 10, -4 }, { 52915, 10, -4 }, { 56058, 10, -4 }, { 47872, 10, -4 }, { 38826, 10, -4 }, { 41968, 10, -4 }, { 33782, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 11, 12, 13, 14, 15, 18, 22, 22, 24, 25, 26, 27 }, aid2 { 20, 21, 18, 21, 12, 13, 14, 15, 17, 17, 20, 24, 25, 27, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 624, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-ben zamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-2-thiazolyl]-3,5-dim ethoxybenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2 -yl]-3,5-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3, 5-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-ethanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]- 3,5-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N3O4S/c1-13(26)25-7-6-15-8-14(4-5-20(15)25) 19-12-30-22(23-19)24-21(27)16-9-17(28-2)11-18(10-16)29-3/h4-5,8-12H,6-7H2,1-3H 3,(H,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BUBHABCAZHACSD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.12527733" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }